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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
7X8 7X8 '3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-Y' non-polymer 41 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7X8
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
7X8 O1 O O 0.000 0.000 0.000 0.000
7X8 C1 C C 0.000 0.257 0.442 -1.114
7X8 N1 N NH2 0.000 -0.298 1.577 -1.664
7X8 H1N2 H H 0.000 -0.035 1.886 -2.599
7X8 H1N1 H H 0.000 -0.980 2.128 -1.147
7X8 C2 C CR6 0.000 1.229 -0.263 -1.962
7X8 C18 C CR16 0.000 1.135 -1.644 -2.080
7X8 H18 H H 0.000 0.358 -2.193 -1.563
7X8 C6 C CR6 0.000 2.051 -2.297 -2.870
7X8 C5 C CR16 0.000 3.051 -1.577 -3.509
7X8 H5 H H 0.000 3.777 -2.101 -4.118
7X8 C4 C CR16 0.000 3.139 -0.209 -3.382
7X8 HA H H 0.000 3.921 0.340 -3.892
7X8 C3 C CR16 0.000 2.219 0.454 -2.600
7X8 H3 H H 0.000 2.273 1.530 -2.487
7X8 N2 N NH1 0.000 2.028 -3.701 -3.048
7X8 H2 H H 0.000 2.668 -4.087 -3.727
7X8 C7 C CR6 0.000 1.193 -4.614 -2.362
7X8 N5 N NRD6 0.000 0.296 -4.246 -1.442
7X8 C10 C CR6 0.000 -0.449 -5.206 -0.897
7X8 C9 C CR16 0.000 -0.311 -6.545 -1.255
7X8 H9 H H 0.000 -0.916 -7.321 -0.804
7X8 C8 C CR16 0.000 0.636 -6.827 -2.213
7X8 H8 H H 0.000 0.774 -7.855 -2.524
7X8 N3 N NRD6 0.000 1.395 -5.873 -2.774
7X8 N4 N NH1 0.000 -1.387 -4.813 0.064
7X8 H4 H H 0.000 -1.497 -3.826 0.252
7X8 C11 C CR6 0.000 -2.181 -5.717 0.779
7X8 C17 C CR6 0.000 -3.553 -5.796 0.590
7X8 CL1 CL CL 0.000 -4.265 -4.728 -0.588
7X8 C16 C CR16 0.000 -4.311 -6.694 1.323
7X8 H16 H H 0.000 -5.377 -6.748 1.143
7X8 C15 C CR16 0.000 -3.749 -7.528 2.280
7X8 H15 H H 0.000 -4.350 -8.215 2.863
7X8 C14 C CR6 0.000 -2.388 -7.434 2.448
7X8 C12 C CR6 0.000 -1.623 -6.565 1.720
7X8 O3 O O2 0.000 -1.614 -8.178 3.304
7X8 C13 C CH2 0.000 -0.300 -7.867 2.780
7X8 H132 H H 0.000 0.009 -8.698 2.142
7X8 H131 H H 0.000 0.385 -7.785 3.627
7X8 O2 O O2 0.000 -0.277 -6.648 2.024
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
7X8 O1 n/a C1 START
7X8 C1 O1 C2 .
7X8 N1 C1 H1N1 .
7X8 H1N2 N1 . .
7X8 H1N1 N1 . .
7X8 C2 C1 C18 .
7X8 C18 C2 C6 .
7X8 H18 C18 . .
7X8 C6 C18 N2 .
7X8 C5 C6 C4 .
7X8 H5 C5 . .
7X8 C4 C5 C3 .
7X8 HA C4 . .
7X8 C3 C4 H3 .
7X8 H3 C3 . .
7X8 N2 C6 C7 .
7X8 H2 N2 . .
7X8 C7 N2 N5 .
7X8 N5 C7 C10 .
7X8 C10 N5 N4 .
7X8 C9 C10 C8 .
7X8 H9 C9 . .
7X8 C8 C9 N3 .
7X8 H8 C8 . .
7X8 N3 C8 . .
7X8 N4 C10 C11 .
7X8 H4 N4 . .
7X8 C11 N4 C17 .
7X8 C17 C11 C16 .
7X8 CL1 C17 . .
7X8 C16 C17 C15 .
7X8 H16 C16 . .
7X8 C15 C16 C14 .
7X8 H15 C15 . .
7X8 C14 C15 O3 .
7X8 C12 C14 . .
7X8 O3 C14 C13 .
7X8 C13 O3 O2 .
7X8 H132 C13 . .
7X8 H131 C13 . .
7X8 O2 C13 . END
7X8 C7 N3 . ADD
7X8 C11 C12 . ADD
7X8 C12 O2 . ADD
7X8 C2 C3 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
7X8 C7 N2 single 1.350 0.020
7X8 N2 C6 single 1.350 0.020
7X8 C7 N3 single 1.350 0.020
7X8 N5 C7 double 1.350 0.020
7X8 N3 C8 double 1.337 0.020
7X8 C8 C9 single 1.390 0.020
7X8 C9 C10 double 1.390 0.020
7X8 N4 C10 single 1.350 0.020
7X8 C10 N5 single 1.350 0.020
7X8 C11 N4 single 1.350 0.020
7X8 C11 C12 single 1.487 0.020
7X8 C17 C11 double 1.487 0.020
7X8 C12 O2 single 1.370 0.020
7X8 C12 C14 double 1.487 0.020
7X8 O2 C13 single 1.426 0.020
7X8 C13 O3 single 1.426 0.020
7X8 O3 C14 single 1.370 0.020
7X8 C14 C15 single 1.390 0.020
7X8 C15 C16 double 1.390 0.020
7X8 C16 C17 single 1.390 0.020
7X8 CL1 C17 single 1.795 0.020
7X8 N1 C1 single 1.332 0.020
7X8 C1 O1 double 1.220 0.020
7X8 C2 C1 single 1.500 0.020
7X8 C2 C3 single 1.390 0.020
7X8 C18 C2 double 1.390 0.020
7X8 C3 C4 double 1.390 0.020
7X8 C4 C5 single 1.390 0.020
7X8 C5 C6 double 1.390 0.020
7X8 C6 C18 single 1.390 0.020
7X8 H2 N2 single 1.010 0.020
7X8 H8 C8 single 1.083 0.020
7X8 H9 C9 single 1.083 0.020
7X8 H4 N4 single 1.010 0.020
7X8 H131 C13 single 1.092 0.020
7X8 H132 C13 single 1.092 0.020
7X8 H15 C15 single 1.083 0.020
7X8 H16 C16 single 1.083 0.020
7X8 H1N1 N1 single 1.010 0.020
7X8 H1N2 N1 single 1.010 0.020
7X8 H3 C3 single 1.083 0.020
7X8 H18 C18 single 1.083 0.020
7X8 HA C4 single 1.083 0.020
7X8 H5 C5 single 1.083 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
7X8 O1 C1 N1 123.000 3.000
7X8 O1 C1 C2 120.500 3.000
7X8 N1 C1 C2 120.000 3.000
7X8 C1 N1 H1N2 120.000 3.000
7X8 C1 N1 H1N1 120.000 3.000
7X8 H1N2 N1 H1N1 120.000 3.000
7X8 C1 C2 C18 120.000 3.000
7X8 C1 C2 C3 120.000 3.000
7X8 C18 C2 C3 120.000 3.000
7X8 C2 C18 H18 120.000 3.000
7X8 C2 C18 C6 120.000 3.000
7X8 H18 C18 C6 120.000 3.000
7X8 C18 C6 C5 120.000 3.000
7X8 C18 C6 N2 120.000 3.000
7X8 C5 C6 N2 120.000 3.000
7X8 C6 C5 H5 120.000 3.000
7X8 C6 C5 C4 120.000 3.000
7X8 H5 C5 C4 120.000 3.000
7X8 C5 C4 HA 120.000 3.000
7X8 C5 C4 C3 120.000 3.000
7X8 HA C4 C3 120.000 3.000
7X8 C4 C3 H3 120.000 3.000
7X8 C4 C3 C2 120.000 3.000
7X8 H3 C3 C2 120.000 3.000
7X8 C6 N2 H2 120.000 3.000
7X8 C6 N2 C7 120.000 3.000
7X8 H2 N2 C7 120.000 3.000
7X8 N2 C7 N5 120.000 3.000
7X8 N2 C7 N3 120.000 3.000
7X8 N5 C7 N3 120.000 3.000
7X8 C7 N5 C10 120.000 3.000
7X8 N5 C10 C9 120.000 3.000
7X8 N5 C10 N4 120.000 3.000
7X8 C9 C10 N4 120.000 3.000
7X8 C10 C9 H9 120.000 3.000
7X8 C10 C9 C8 120.000 3.000
7X8 H9 C9 C8 120.000 3.000
7X8 C9 C8 H8 120.000 3.000
7X8 C9 C8 N3 120.000 3.000
7X8 H8 C8 N3 120.000 3.000
7X8 C8 N3 C7 120.000 3.000
7X8 C10 N4 H4 120.000 3.000
7X8 C10 N4 C11 120.000 3.000
7X8 H4 N4 C11 120.000 3.000
7X8 N4 C11 C17 120.000 3.000
7X8 N4 C11 C12 120.000 3.000
7X8 C17 C11 C12 120.000 3.000
7X8 C11 C17 CL1 120.000 3.000
7X8 C11 C17 C16 120.000 3.000
7X8 CL1 C17 C16 120.000 3.000
7X8 C17 C16 H16 120.000 3.000
7X8 C17 C16 C15 120.000 3.000
7X8 H16 C16 C15 120.000 3.000
7X8 C16 C15 H15 120.000 3.000
7X8 C16 C15 C14 120.000 3.000
7X8 H15 C15 C14 120.000 3.000
7X8 C15 C14 C12 120.000 3.000
7X8 C15 C14 O3 120.000 3.000
7X8 C12 C14 O3 120.000 3.000
7X8 C14 C12 C11 120.000 3.000
7X8 C14 C12 O2 120.000 3.000
7X8 C11 C12 O2 120.000 3.000
7X8 C14 O3 C13 120.000 3.000
7X8 O3 C13 H132 109.470 3.000
7X8 O3 C13 H131 109.470 3.000
7X8 O3 C13 O2 109.500 3.000
7X8 H132 C13 H131 107.900 3.000
7X8 H132 C13 O2 109.470 3.000
7X8 H131 C13 O2 109.470 3.000
7X8 C13 O2 C12 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
7X8 CONST_1 O1 C1 N1 H1N1 0.000 0.000 0
7X8 var_1 O1 C1 C2 C18 46.014 20.000 1
7X8 CONST_2 C1 C2 C3 C4 180.000 0.000 0
7X8 CONST_3 C1 C2 C18 C6 180.000 0.000 0
7X8 CONST_4 C2 C18 C6 N2 180.000 0.000 0
7X8 CONST_5 C18 C6 C5 C4 0.000 0.000 0
7X8 CONST_6 C6 C5 C4 C3 0.000 0.000 0
7X8 CONST_7 C5 C4 C3 C2 0.000 0.000 0
7X8 var_2 C18 C6 N2 C7 -6.942 20.000 1
7X8 var_3 C6 N2 C7 N5 0.281 20.000 1
7X8 CONST_8 N2 C7 N3 C8 180.000 0.000 0
7X8 CONST_9 N2 C7 N5 C10 180.000 0.000 0
7X8 CONST_10 C7 N5 C10 N4 180.000 0.000 0
7X8 CONST_11 N5 C10 C9 C8 0.000 0.000 0
7X8 CONST_12 C10 C9 C8 N3 0.000 0.000 0
7X8 CONST_13 C9 C8 N3 C7 0.000 0.000 0
7X8 var_4 N5 C10 N4 C11 -175.968 20.000 1
7X8 var_5 C10 N4 C11 C17 -111.779 20.000 1
7X8 CONST_14 N4 C11 C12 C14 180.000 0.000 0
7X8 CONST_15 N4 C11 C17 C16 180.000 0.000 0
7X8 CONST_16 C11 C17 C16 C15 0.000 0.000 0
7X8 CONST_17 C17 C16 C15 C14 0.000 0.000 0
7X8 CONST_18 C16 C15 C14 O3 180.000 0.000 0
7X8 CONST_19 C15 C14 C12 C11 0.000 0.000 0
7X8 var_6 C14 C12 O2 C13 0.000 20.000 1
7X8 var_7 C15 C14 O3 C13 180.000 20.000 1
7X8 var_8 C14 O3 C13 O2 30.000 20.000 1
7X8 var_9 O3 C13 O2 C12 -30.000 20.000 1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
7X8 plan-1 N2 0.020
7X8 plan-1 C7 0.020
7X8 plan-1 C6 0.020
7X8 plan-1 H2 0.020
7X8 plan-2 C7 0.020
7X8 plan-2 N2 0.020
7X8 plan-2 N3 0.020
7X8 plan-2 N5 0.020
7X8 plan-2 C8 0.020
7X8 plan-2 C9 0.020
7X8 plan-2 C10 0.020
7X8 plan-2 H8 0.020
7X8 plan-2 H9 0.020
7X8 plan-2 N4 0.020
7X8 plan-2 H2 0.020
7X8 plan-2 H4 0.020
7X8 plan-3 N4 0.020
7X8 plan-3 C10 0.020
7X8 plan-3 C11 0.020
7X8 plan-3 H4 0.020
7X8 plan-4 C11 0.020
7X8 plan-4 N4 0.020
7X8 plan-4 C12 0.020
7X8 plan-4 C17 0.020
7X8 plan-4 C14 0.020
7X8 plan-4 C15 0.020
7X8 plan-4 C16 0.020
7X8 plan-4 O2 0.020
7X8 plan-4 O3 0.020
7X8 plan-4 H15 0.020
7X8 plan-4 H16 0.020
7X8 plan-4 CL1 0.020
7X8 plan-4 H4 0.020
7X8 plan-5 N1 0.020
7X8 plan-5 C1 0.020
7X8 plan-5 H1N1 0.020
7X8 plan-5 H1N2 0.020
7X8 plan-6 C1 0.020
7X8 plan-6 N1 0.020
7X8 plan-6 O1 0.020
7X8 plan-6 C2 0.020
7X8 plan-6 H1N2 0.020
7X8 plan-6 H1N1 0.020
7X8 plan-7 C2 0.020
7X8 plan-7 C1 0.020
7X8 plan-7 C3 0.020
7X8 plan-7 C18 0.020
7X8 plan-7 C4 0.020
7X8 plan-7 C5 0.020
7X8 plan-7 C6 0.020
7X8 plan-7 H3 0.020
7X8 plan-7 HA 0.020
7X8 plan-7 H5 0.020
7X8 plan-7 N2 0.020
7X8 plan-7 H18 0.020
7X8 plan-7 H2 0.020
# ------------------------------------------------------
|
